1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C33H37FN6O5 — CID 10121780

About 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10121780) has the molecular formula C33H37FN6O5 and a molecular weight of 616.69 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10121780
• Molecular Formula: C33H37FN6O5
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)cc1C
• InChI: InChI=1S/C33H37FN6O5/c1-20-5-6-22(15-21(20)2)35-29-18-30(41)39(33(45)36-29)10-4-3-9-37-11-13-38(14-12-37)28-17-27-24(16-26(28)34)31(42)25(32(43)44)19-40(27)23-7-8-23/h5-6,15-19,23,35H,3-4,7-14H2,1-2H3,(H,36,45)(H,43,44)
• InChIKey: QMEXXOBVLGXEIR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10121780) is 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)cc1C.

What is the InChIKey of 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QMEXXOBVLGXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5/c1-20-5-6-22(15-21(20)2)35-29-18-30(41)39(33(45)36-29)10-4-3-9-37-11-13-38(14-12-37)28-17-27-24(16-26(28)34)31(42)25(32(43)44)19-40(27)23-7-8-23/h5-6,15-19,23,35H,3-4,7-14H2,1-2H3,(H,36,45)(H,43,44).

What are the key properties of 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 616.69 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[6-(3,4-dimethylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10121780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).